4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide

C28H39N7O4 — CID 58809774

IUPAC4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCN(Cc3nc(NCCCN(C)C)c4ccccc4n3)CC2)cc(OC)c1OC
InChIInChI=1S/C28H39N7O4/c1-33(2)12-8-11-29-27-21-9-6-7-10-22(21)31-25(32-27)19-34-13-15-35(16-14-34)28(36)30-20-17-23(37-3)26(39-5)24(18-20)38-4/h6-7,9-10,17-18H,8,11-16,19H2,1-5H3,(H,30,36)(H,29,31,32)
InChIKeyDIKDWZPSNOVMOF-UHFFFAOYSA-N
MW537.67 g/mol
LogP3.37
Rot. Bonds11

About 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide

4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide (PubChem CID 58809774) has the molecular formula C28H39N7O4 and a molecular weight of 537.67 g/mol. Its IUPAC name is 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
PubChem CID58809774
Molecular FormulaC28H39N7O4
Molecular Weight537.67 g/mol
Exact Mass537.31
IUPAC Name4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCN(Cc3nc(NCCCN(C)C)c4ccccc4n3)CC2)cc(OC)c1OC
InChIInChI=1S/C28H39N7O4/c1-33(2)12-8-11-29-27-21-9-6-7-10-22(21)31-25(32-27)19-34-13-15-35(16-14-34)28(36)30-20-17-23(37-3)26(39-5)24(18-20)38-4/h6-7,9-10,17-18H,8,11-16,19H2,1-5H3,(H,30,36)(H,29,31,32)
InChIKeyDIKDWZPSNOVMOF-UHFFFAOYSA-N
XLogP3.37
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809357
N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809146
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 15984597
methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
CID 58809356
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 15985034
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 58809510
1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone
CID 58808887
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 58809612
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 58808885
CID 89386434
CID 89386434
N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809144
[4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone
CID 58809654

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide (CID 58809774) is 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide is COc1cc(NC(=O)N2CCN(Cc3nc(NCCCN(C)C)c4ccccc4n3)CC2)cc(OC)c1OC.
What is the InChIKey of 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is DIKDWZPSNOVMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O4/c1-33(2)12-8-11-29-27-21-9-6-7-10-22(21)31-25(32-27)19-34-13-15-35(16-14-34)28(36)30-20-17-23(37-3)26(39-5)24(18-20)38-4/h6-7,9-10,17-18H,8,11-16,19H2,1-5H3,(H,30,36)(H,29,31,32).
What are the key properties of 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 537.67 g/mol, XLogP of 3.37, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 58809774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).